N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride

C29H29ClN2O4 — CID 173032837

IUPACN-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2)NO
InChIInChI=1S/C29H28N2O4.ClH/c32-26-19-29(35-27-12-8-21(18-25(26)27)9-13-28(33)30-34)14-16-31(17-15-29)20-22-6-10-24(11-7-22)23-4-2-1-3-5-23;/h1-13,18,34H,14-17,19-20H2,(H,30,33);1H
InChIKeyHABHWSHLNQRRAA-UHFFFAOYSA-N
MW505.01 g/mol
LogP5.29
Rot. Bonds5

About N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride

N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride (PubChem CID 173032837) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
PubChem CID173032837
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC NameN-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2)NO
InChIInChI=1S/C29H28N2O4.ClH/c32-26-19-29(35-27-12-8-21(18-25(26)27)9-13-28(33)30-34)14-16-31(17-15-29)20-22-6-10-24(11-7-22)23-4-2-1-3-5-23;/h1-13,18,34H,14-17,19-20H2,(H,30,33);1H
InChIKeyHABHWSHLNQRRAA-UHFFFAOYSA-N
XLogP5.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932571
3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123419493
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
(E)-3-[1'-[(3-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208817
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 51356716
(E)-N-hydroxy-3-[1'-[(2-methylphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208855
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275
N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123991308
(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208871
(E)-N-hydroxy-3-[1'-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208840
(E)-3-(1'-benzyl-8-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-hydroxyprop-2-enamide
CID 87258262
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123271954

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride?
The IUPAC name of N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride (CID 173032837) is N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride is Cl.O=C(C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2)NO.
What is the InChIKey of N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride?
The InChIKey is HABHWSHLNQRRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4.ClH/c32-26-19-29(35-27-12-8-21(18-25(26)27)9-13-28(33)30-34)14-16-31(17-15-29)20-22-6-10-24(11-7-22)23-4-2-1-3-5-23;/h1-13,18,34H,14-17,19-20H2,(H,30,33);1H.
What are the key properties of N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride?
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride has a molecular weight of 505.01 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 173032837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).